Molecule

ID:112951

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-17-13(16)11-8-10(9-15)2-3-12(11)14-4-6-18-7-5-14/h2-3,8-9H,4-7H2,1H3
InChIKey
JQZSZGDEKQTPEM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C=O)ccc1N1CCOCC1
Isomeric Smiles
c1(c(N2CCOCC2)ccc(c1)C=O)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5787685
LogD (pH = 7.4)
1.5787685
Log P
1.5787685
Molar Refractivity
68.1704
Polarizability
25.151037
Polar Surface Area
55.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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